element(s): ['Al', 'Pd'] AFLOW prototype label: A3B5_oP16_55_ah_cgh Parameter names: ['a', 'b/a', 'c/a', 'x3', 'y3', 'x4', 'y4', 'x5', 'y5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.411', '1.9486601', '0.75063759', '0.10458736', '0.7698699', '0.84428789', '0.64357688', '0.81553633', '0.89485046'] model name: EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0. ] [0.84428789 0.64357688 0.5 ] [0. 0.5 0. ] [0.10458736 0.7698699 0. ] [0.81553633 0.89485046 0.5 ]] spacegroup = 55 cell = [[5.411, 0, 0], [0, 10.5442, 0], [0, 0, 4.0617]] ========================================= Step Time Energy fmax BFGS: 0 11:25:31 -55.186386 1.569442 BFGS: 1 11:25:31 -55.392990 1.407814 BFGS: 2 11:25:31 -55.808357 1.084662 BFGS: 3 11:25:31 -56.163346 0.944689 BFGS: 4 11:25:31 -56.460492 0.840353 BFGS: 5 11:25:31 -56.699195 0.740421 BFGS: 6 11:25:31 -56.874072 0.649199 BFGS: 7 11:25:31 -56.998137 0.612418 BFGS: 8 11:25:31 -57.086709 0.599555 BFGS: 9 11:25:31 -57.157737 0.639960 BFGS: 10 11:25:31 -57.226203 0.705122 BFGS: 11 11:25:31 -57.296771 0.697416 BFGS: 12 11:25:31 -57.368079 0.631813 BFGS: 13 11:25:31 -57.436927 0.526805 BFGS: 14 11:25:31 -57.499418 0.400725 BFGS: 15 11:25:31 -57.552390 0.351608 BFGS: 16 11:25:31 -57.594339 0.335803 BFGS: 17 11:25:31 -57.619250 0.286206 BFGS: 18 11:25:31 -57.646146 0.326427 BFGS: 19 11:25:31 -57.676313 0.344920 BFGS: 20 11:25:31 -57.707419 0.301845 BFGS: 21 11:25:31 -57.738151 0.324603 BFGS: 22 11:25:31 -57.770706 0.373988 BFGS: 23 11:25:31 -57.804563 0.367851 BFGS: 24 11:25:31 -57.840460 0.345643 BFGS: 25 11:25:31 -57.878547 0.337095 BFGS: 26 11:25:31 -57.918626 0.344119 BFGS: 27 11:25:31 -57.960349 0.340322 BFGS: 28 11:25:31 -58.003326 0.324527 BFGS: 29 11:25:31 -58.045600 0.295028 BFGS: 30 11:25:31 -58.079248 0.259153 BFGS: 31 11:25:31 -58.106615 0.233309 BFGS: 32 11:25:31 -58.129212 0.270450 BFGS: 33 11:25:31 -58.148221 0.300780 BFGS: 34 11:25:31 -58.165668 0.318083 BFGS: 35 11:25:31 -58.183877 0.318105 BFGS: 36 11:25:31 -58.204812 0.299483 BFGS: 37 11:25:31 -58.229534 0.262447 BFGS: 38 11:25:31 -58.258518 0.291364 BFGS: 39 11:25:31 -58.292217 0.313908 BFGS: 40 11:25:31 -58.322338 0.296273 BFGS: 41 11:25:31 -58.332131 0.250471 BFGS: 42 11:25:31 -58.336874 0.209165 BFGS: 43 11:25:31 -58.339688 0.189014 BFGS: 44 11:25:31 -58.347164 0.146223 BFGS: 45 11:25:31 -58.355882 0.107380 BFGS: 46 11:25:31 -58.364269 0.097475 BFGS: 47 11:25:31 -58.367931 0.090992 BFGS: 48 11:25:31 -58.369224 0.086142 BFGS: 49 11:25:31 -58.370366 0.085258 BFGS: 50 11:25:31 -58.372089 0.086352 BFGS: 51 11:25:31 -58.374073 0.092454 BFGS: 52 11:25:31 -58.375818 0.098995 BFGS: 53 11:25:31 -58.377378 0.101920 BFGS: 54 11:25:31 -58.379619 0.099973 BFGS: 55 11:25:31 -58.383592 0.088669 BFGS: 56 11:25:32 -58.387875 0.071622 BFGS: 57 11:25:32 -58.391927 0.051981 BFGS: 58 11:25:32 -58.394836 0.060998 BFGS: 59 11:25:32 -58.395420 0.070986 BFGS: 60 11:25:32 -58.395601 0.070881 BFGS: 61 11:25:32 -58.395860 0.068199 BFGS: 62 11:25:32 -58.396329 0.063300 BFGS: 63 11:25:32 -58.397530 0.052341 BFGS: 64 11:25:32 -58.399844 0.053499 BFGS: 65 11:25:32 -58.402343 0.052480 BFGS: 66 11:25:32 -58.404420 0.041140 BFGS: 67 11:25:32 -58.405874 0.023617 BFGS: 68 11:25:32 -58.406461 0.003362 BFGS: 69 11:25:32 -58.406479 0.001215 BFGS: 70 11:25:32 -58.406482 0.000115 BFGS: 71 11:25:32 -58.406482 0.000027 BFGS: 72 11:25:32 -58.406482 0.000005 BFGS: 73 11:25:32 -58.406482 0.000001 BFGS: 74 11:25:32 -58.406482 0.000000 BFGS: 75 11:25:32 -58.406482 0.000000 BFGS: 76 11:25:32 -58.406482 0.000000 Minimization converged after 76 steps. Maximum force component: 6.832752353930911e-09 eV/Angstrom Maximum stress component: 1.913040911558004e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.16519085e-01 6.18207567e-01 5.00000000e-01] [2.83480915e-01 3.81792433e-01 5.00000000e-01] [7.83480915e-01 1.18207567e-01 5.00000000e-01] [2.16519085e-01 8.81792433e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.90719227e-53 0.00000000e+00] [9.62935842e-01 7.45735707e-01 0.00000000e+00] [3.70641575e-02 2.54264293e-01 9.37457032e-36] [5.37064158e-01 2.45735707e-01 0.00000000e+00] [4.62935842e-01 7.54264293e-01 4.92185732e-36] [7.15056935e-01 8.66917322e-01 5.00000000e-01] [2.84943065e-01 1.33082678e-01 5.00000000e-01] [7.84943065e-01 3.66917322e-01 5.00000000e-01] [2.15056935e-01 6.33082678e-01 5.00000000e-01]] cellpar = Cell([[5.670298581737399, -1.7250610334824795e-36, 0.0], [-1.131621390317722e-35, 11.311485174980021, 0.0], [0.0, 0.0, 3.927565660184309]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.83275235e-09 -5.60119741e-10 0.00000000e+00] [-6.83275235e-09 5.60119741e-10 9.68219688e-32] [-6.83275235e-09 -5.60119741e-10 -1.93643938e-31] [ 6.83275235e-09 5.60119741e-10 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.08111016e-10 -2.96953684e-10 -1.93643938e-31] [-3.08111016e-10 2.96953684e-10 0.00000000e+00] [-3.08111016e-10 -2.96953684e-10 0.00000000e+00] [ 3.08111016e-10 2.96953684e-10 9.68219688e-32] [-6.06422141e-09 1.51031781e-09 -1.93643938e-31] [ 6.06422141e-09 -1.51031781e-09 3.87287875e-31] [ 6.06422141e-09 1.51031781e-09 -3.87287875e-31] [-6.06422141e-09 -1.51031781e-09 3.67620913e-31]] stress = [-1.91304091e-10 -2.47124920e-11 -1.18624767e-10 0.00000000e+00 0.00000000e+00 3.07478592e-33] energy per atom = -3.6504051039568863 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0